REMARK Name = BDB004849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.122 1.358 -0.340 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.185 0.356 -0.771 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.936 -0.328 0.206 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.922 -1.264 -0.146 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.146 -1.529 -1.495 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.402 -0.872 -2.477 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.430 0.061 -2.119 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.623 -1.892 0.907 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.359 -1.610 1.841 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.689 -2.768 0.796 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.266 -3.105 -0.229 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.191 -3.307 2.090 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.572 -3.489 2.248 0.00 0.00 +0.014 A ATOM 14 C LIG 1 7.079 -3.996 3.446 0.00 0.00 +0.016 A ATOM 15 C LIG 1 6.205 -4.334 4.478 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 6.891 -5.031 6.097 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 4.827 -4.173 4.323 0.00 0.00 +0.016 A ATOM 18 C LIG 1 4.317 -3.663 3.126 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.120 0.662 -0.004 0.00 0.00 -0.322 N ATOM 20 H LIG 1 -1.038 0.176 0.879 0.00 0.00 +0.148 HD BRANCH 19 26 ATOM 21 C LIG 1 -4.481 -2.751 -1.084 0.00 0.00 +0.040 C ATOM 22 C LIG 1 -4.709 -3.086 0.375 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -4.440 -1.927 1.341 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -3.381 -0.981 0.862 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -3.033 -0.912 -0.435 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -1.961 0.030 -0.909 0.00 0.00 +0.130 A ATOM 27 N LIG 1 -1.828 0.240 -2.183 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 -2.638 -0.428 -3.050 0.00 0.00 +0.223 A ATOM 29 N LIG 1 -3.504 -1.346 -2.760 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -3.700 -1.710 -1.451 0.00 0.00 +0.084 A BRANCH 21 34 ATOM 31 N LIG 1 -4.915 -3.546 -3.350 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -5.431 -4.105 -4.012 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -4.342 -2.773 -3.675 0.00 0.00 +0.145 HD ATOM 34 C LIG 1 -5.194 -3.668 -2.029 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -5.984 -4.519 -1.635 0.00 0.00 -0.271 OA ENDBRANCH 21 34 ENDBRANCH 19 26 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -0.065 2.580 -1.260 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -1.012 3.622 -0.646 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -1.103 4.833 -1.484 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 0.054 5.727 -1.315 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -0.261 6.617 -0.118 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -1.766 6.510 0.077 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -2.248 5.672 -1.094 0.00 0.00 +0.084 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9